CID 33360

Ethofumesate

Structural Information

Molecular Formula
C13H18O5S
SMILES
CCOC1C(C2=C(O1)C=CC(=C2)OS(=O)(=O)C)(C)C
InChI
InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3
InChIKey
IRCMYGHHKLLGHV-UHFFFAOYSA-N
Compound name
(2-ethoxy-3,3-dimethyl-2H-1-benzofuran-5-yl) methanesulfonate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

30
References

20128
Patents

286.0875 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.09478 160.0
[M+Na]+ 309.07672 170.2
[M-H]- 285.08022 166.0
[M+NH4]+ 304.12132 180.5
[M+K]+ 325.05066 169.5
[M+H-H2O]+ 269.08476 156.4
[M+HCOO]- 331.08570 176.4
[M+CH3COO]- 345.10135 197.1
[M+Na-2H]- 307.06217 165.3
[M]+ 286.08695 169.5
[M]- 286.08805 169.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe